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Showing NP-Card for 2,5-dibromo-3,4-dihydroxybenzaldehyde (NP0160288)

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Record Information
Version2.0
Created at2022-09-02 18:12:20 UTC
Updated at2022-09-02 18:12:20 UTC
NP-MRD IDNP0160288
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-dibromo-3,4-dihydroxybenzaldehyde
Description2,5-Dibromo-3,4-dihydroxybenzaldehyde belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 2,5-dibromo-3,4-dihydroxybenzaldehyde is found in Vertebrata lanosa. Based on a literature review very few articles have been published on 2,5-dibromo-3,4-dihydroxybenzaldehyde.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0160288 (2,5-dibromo-3,4-dihydroxybenzaldehyde)


  Mrv1652309022220122D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0160288 (2,5-dibromo-3,4-dihydroxybenzaldehyde)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6534   -0.1253   -0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.6188    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    0.2380   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -1.0165   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.4324   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -3.1655   -1.2261 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441   -0.5984   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -1.0976   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0402    0.6485    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388    1.5065    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    1.0416    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    2.7725    1.0704 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    1.5924    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -1.6929   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.5448    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    1.2551    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  5  2  0
  5  6  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  0
  3 11  1  0
 11 12  1  0
 11  9  2  0
  9 10  1  0
  9  7  1  0
  8 15  1  0
  4 14  1  0
  2 13  1  0
 10 16  1  0
M  END
Download

3D SDF for NP0160288 (2,5-dibromo-3,4-dihydroxybenzaldehyde)


  Mrv1652309022220122D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=C(Br)C=C(C=O)C(Br)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Br2O3/c8-4-1-3(2-10)5(9)7(12)6(4)11/h1-2,11-12H

> <INCHI_KEY>
RMVZWWRDAIPUJH-UHFFFAOYSA-N

> <FORMULA>
C7H4Br2O3

> <MOLECULAR_WEIGHT>
295.914

> <EXACT_MASS>
293.85272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
19.482779753527865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dibromo-3,4-dihydroxybenzaldehyde

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.616122768

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.923998158178662

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6151970462240755

> <JCHEM_PKA_STRONGEST_BASIC>
-7.21532202390237

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
51.8494

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dibromo-3,4-dihydroxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0160288 (2,5-dibromo-3,4-dihydroxybenzaldehyde)

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PDB for NP0160288 (2,5-dibromo-3,4-dihydroxybenzaldehyde)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       4.001  -0.770   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0160288 (2,5-dibromo-3,4-dihydroxybenzaldehyde)
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SMILES for NP0160288 (2,5-dibromo-3,4-dihydroxybenzaldehyde)
OC1=C(Br)C=C(C=O)C(Br)=C1O
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INCHI for NP0160288 (2,5-dibromo-3,4-dihydroxybenzaldehyde)
InChI=1S/C7H4Br2O3/c8-4-1-3(2-10)5(9)7(12)6(4)11/h1-2,11-12H
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H4Br2O3
Average Mass295.9140 Da
Monoisotopic Mass293.85272 Da
IUPAC Name2,5-dibromo-3,4-dihydroxybenzaldehyde
Traditional Name2,5-dibromo-3,4-dihydroxybenzaldehyde
CAS Registry NumberNot Available
SMILES
OC1=C(Br)C=C(C=O)C(Br)=C1O
InChI Identifier
InChI=1S/C7H4Br2O3/c8-4-1-3(2-10)5(9)7(12)6(4)11/h1-2,11-12H
InChI KeyRMVZWWRDAIPUJH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Polysiphonia lanosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentHydroxybenzaldehydes  
Alternative Parents
Substituents
  • Hydroxybenzaldehyde
    • 

  • Benzoyl
    • 

  • Catechol
    • 

  • 3-halophenol
    • 

  • 2-halophenol
    • 

  • 3-bromophenol
    • 

  • 2-bromophenol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Bromobenzene
    • 

  • Halobenzene
    • 

  • Phenol
    • 

  • Aryl halide
    • 

  • Aryl bromide
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Vinylogous halide
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organohalogen compound
    • 

  • Organobromide
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.9ALOGPS
logP2.62ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)5.62ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.85 m³·mol⁻¹ChemAxon
Polarizability19.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2848892  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3613602  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]